| Description |
1 online resource : illustrations |
| Series |
Woodhead Publishing series in biomedicine ; number 81 |
|
Woodhead Publishing series in biomedicine ; no. 81.
|
| Contents |
Part One: Structure-Based Ligand Design -- Chapter 1. Structures, Limitations, and Pitfalls -- Chapter 2. Structure-Based Ligand Design I: With Structures of Protein/Lead Compound Complex Available -- Chapter 3. Structure-Based Ligand Design II: With Structure of Protein/Lead Compound Complex Unavailable -- Chapter 4. Homology Modeling and Ligand-Based Molecule Design -- Part Two: QSAR and ADMET Predictions -- Chapter 5. Quantitative Structure-Activity Relationships: Promise, Validations, and Pitfalls -- Chapter 6. Quantitative Structure-Property Relationships Models for Lipophilicity and Aqueous Solubility -- Chapter 7. In Silico ADMET Profiling: Predictive Models for CYP450, P-gp, PAMPA, and hERG |
| Summary |
This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes |
| Bibliography |
Includes bibliographical references and index |
| Notes |
English |
| Subject |
Drugs -- Design.
|
|
Ligands.
|
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Drug Design
|
|
Ligands
|
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Pharmacological Phenomena
|
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MEDICAL -- Pharmacology.
|
|
Ligands
|
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Drugs -- Design
|
| Form |
Electronic book
|
| ISBN |
9780081001059 |
|
0081001053 |
|
